N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide

C12H14FNO3S — CID 65435687

IUPACN-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(C#CCO)c(F)c1
InChIInChI=1S/C12H14FNO3S/c1-2-8-18(16,17)14-11-6-5-10(4-3-7-15)12(13)9-11/h5-6,9,14-15H,2,7-8H2,1H3
InChIKeyRFKLQEZYBWKJEL-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.32
Rot. Bonds4

About N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide

N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide (PubChem CID 65435687) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide
PubChem CID65435687
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC NameN-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(C#CCO)c(F)c1
InChIInChI=1S/C12H14FNO3S/c1-2-8-18(16,17)14-11-6-5-10(4-3-7-15)12(13)9-11/h5-6,9,14-15H,2,7-8H2,1H3
InChIKeyRFKLQEZYBWKJEL-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
CID 65436088
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
CID 63333882
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 104780980
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide
CID 65437288
1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
CID 65435292
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79592879
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 104780935
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 65434100
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
CID 60814929
N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107650437
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-methoxyacetamide
CID 65432741

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide (CID 65435687) is N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(C#CCO)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide?
The InChIKey is RFKLQEZYBWKJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-2-8-18(16,17)14-11-6-5-10(4-3-7-15)12(13)9-11/h5-6,9,14-15H,2,7-8H2,1H3.
What are the key properties of N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide?
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide has a molecular weight of 271.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 65435687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).